Navigation Tabs 41fs pulse duration 100uJ pulse energy thaumatin
Serial Crystallography (SX)
Starting Model(s) Initial Refinement Model(s) Type Source Accession Code Details experimental model PDB 4AXR
Crystallization Crystalization Experiments ID Method pH Temperature Details 1 BATCH MODE 293 100 mg of thaumatin (Sigma-T7638) was dissolved in 1 ml of MiniQ water, reaching a concentration of 100 mg/ml with solutions vortexed to ensure complete dissolution. Subsequently, 200 uL of the thaumatin solution was mixed with 200 ul of 1.6 M (Na, K, tartrate) crystallization solution
Crystal Properties Matthews coefficient Solvent content 2.91 57.75
Crystal Data Unit Cell Length ( ? ) Angle ( ? ) a = 58.5 α = 90 b = 58.5 β = 90 c = 151.25 γ = 90
Symmetry Space Group P 41 21 2
Diffraction Diffraction Experiment ID # Crystal ID Scattering Type Data Collection Temperature Detector Detector Type Details Collection Date Monochromator Protocol 1 1 x-ray 293 PIXEL PSI JUNGFRAU 8M 2023-09-05 M SINGLE WAVELENGTH
Radiation Source ID # Source Type Wavelength List Synchrotron Site Beamline 1 FREE ELECTRON LASER SwissFEL ARAMIS BEAMLINE ESC 1.0306 SwissFEL ARAMIS ESC
Serial Crystallography Sample delivery method Diffraction ID Description Sample Delivery Method 1 fixed target
Fixed Target Diffraction ID Description Sample Holding Support Base Motion control Details Sample Solvent 1 polymer fixed target
Measurement Diffraction ID Pulse Duration Pulse Repetition Rate Focal Spot Size Pulse Energy Photons Per Pulse 1 41 (fs) 100 7.98 12.03 (KeV)
Data Reduction Diffraction ID Frames Indexed Crystal Hits Frames Indexed Latices Merged 1 14706 14706
Data Collection Overall ID # Resolution (High) Resolution (Low) Percent Possible (Observed) CC (Half) R Split (All) Net I Over Average Sigma (I) Redundancy Number Reflections (All) Number Reflections (Observed) Observed Criterion Sigma (F) Observed Criterion Sigma (I) B (Isotropic) From Wilson Plot 1 1.37 32 100 0.942 0.192 4.36 202.8 57471
Highest Resolution Shell ID # Resolution (High) Resolution (Low) Percent Possible (All) Percent Possible (Observed) CC (Half) R Split (All) Mean I Over Sigma (Observed) Redundancy Number Unique Reflections (All) 1 1.37 1.4 0.36 0.97
Refinement Statistics Diffraction ID Structure Solution Method Cross Validation method Resolution (High) Resolution (Low) Number Reflections (Observed) Number Reflections (R-Free) Percent Reflections (Observed) R-Factor (All) R-Work (Depositor) R-Work (DCC) R-Free (Depositor) R-Free (DCC) Mean Isotropic B X-RAY DIFFRACTION MOLECULAR REPLACEMENT FREE R-VALUE 1.37 32 57353 2851 99.96 0.187 0.186 0.1835 0.2084 0.2045 20.53
Temperature Factor Modeling Anisotropic B[1][1] Anisotropic B[1][2] Anisotropic B[1][3] Anisotropic B[2][2] Anisotropic B[2][3] Anisotropic B[3][3] 0.333 0.333 -0.666
RMS Deviations Key Refinement Restraint Deviation r_dihedral_angle_6_deg 16.022 r_dihedral_angle_3_deg 12.044 r_dihedral_angle_2_deg 8.186 r_dihedral_angle_1_deg 6.737 r_lrange_it 6.451 r_lrange_other 6.243 r_scangle_it 4.695 r_scangle_other 4.695 r_scbond_other 3.038 r_scbond_it 3.036
RMS Deviations Key Refinement Restraint Deviation r_dihedral_angle_6_deg 16.022 r_dihedral_angle_3_deg 12.044 r_dihedral_angle_2_deg 8.186 r_dihedral_angle_1_deg 6.737 r_lrange_it 6.451 r_lrange_other 6.243 r_scangle_it 4.695 r_scangle_other 4.695 r_scbond_other 3.038 r_scbond_it 3.036 r_mcangle_other 2.948 r_mcangle_it 2.927 r_mcbond_it 1.969 r_mcbond_other 1.912 r_angle_refined_deg 1.783 r_angle_other_deg 0.615 r_xyhbond_nbd_refined 0.267 r_symmetry_xyhbond_nbd_refined 0.219 r_nbd_refined 0.218 r_symmetry_nbd_refined 0.217 r_symmetry_nbd_other 0.199 r_nbtor_refined 0.189 r_nbd_other 0.141 r_chiral_restr 0.093 r_symmetry_nbtor_other 0.088 r_symmetry_xyhbond_nbd_other 0.017 r_bond_refined_d 0.011 r_gen_planes_refined 0.01 r_bond_other_d 0.001 r_gen_planes_other 0.001
Non-Hydrogen Atoms Used in Refinement Non-Hydrogen Atoms Number Protein Atoms 1545 Nucleic Acid Atoms Solvent Atoms 184 Heterogen Atoms 10
Software Software Software Name Purpose REFMAC refinement CrystFEL data reduction CrystFEL data scaling PHASER phasing
